GENERAL INFO

Title: /80 80_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475747
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BN3
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.144929059 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9670 3.8660 0.5513 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8152 -84.1900 -80.8156 -6.4807 -1.3961 -2.3430

JOB |

Energies

Energy Value Units
SCF Done: -582.144929059 Eh
Zero-point correction 0.306040 Eh
Thermal correction to Energy 0.321796 Eh
Thermal correction to Enthalpy 0.322740 Eh
Thermal correction to Gibbs Free Energy 0.260950 Eh
Sum of electronic and zero-point Energies -581.838889 Eh
Sum of electronic and thermal Energies -581.823133 Eh
Sum of electronic and thermal Enthalpies -581.822189 Eh
Sum of electronic and thermal Free Energies -581.883979 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9670 3.8660 0.5513 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8152 -84.1900 -80.8156 -6.4807 -1.3961 -2.3430

JOB |

Energies

Energy Value Units
SCF Done: -582.772192356 Eh

Energy Value Units
HF -582.7721924 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7993 3.8241 0.5402 6.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5704 -85.0650 -81.5897 -6.5504 -1.4489 -2.3932

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